1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 842875
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(cc(n1)C)N(CCN1C(=O)CCCC1)C)c1c(O)cccc1
• Canonical SMILES: O=C1CCCCN1CCN(c1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C19H24N4O2/c1-14-13-17(21-19(20-14)15-7-3-4-8-16(15)24)22(2)11-12-23-10-6-5-9-18(23)25/h3-4,7-8,13,24H,5-6,9-12H2,1-2H3
• InChIKey: GXJKGVWMDXHWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl](methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 7.3491435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7450411
• LogD (pH = 7.4): 2.696618
• Log P: 2.9014637
• 摩尔折射率: 109.2345 cm^3
• 极化性: 37.53048 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5